2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine

C26H33NO — CID 142962747

About 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 142962747) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 142962747
• Molecular Formula: C26H33NO
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.26
• IUPAC Name: 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine
• SMILES: C/C=C\C(=C/C)\C(CC)=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1
• InChI: InChI=1S/C26H33NO/c1-6-12-21(7-2)25(8-3)26(22-13-10-9-11-14-22)23-15-17-24(18-16-23)28-20-19-27(4)5/h6-7,9-18H,8,19-20H2,1-5H3/b12-6-,21-7+,26-25-
• InChIKey: IUVSHRGJAQUIQN-XOSDMDFDSA-N
• XLogP: 6.36
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine (CID 142962747) is 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine is C/C=C\C(=C/C)\C(CC)=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1.

What is the InChIKey of 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is IUVSHRGJAQUIQN-XOSDMDFDSA-N. The full InChI is InChI=1S/C26H33NO/c1-6-12-21(7-2)25(8-3)26(22-13-10-9-11-14-22)23-15-17-24(18-16-23)28-20-19-27(4)5/h6-7,9-18H,8,19-20H2,1-5H3/b12-6-,21-7+,26-25-.

What are the key properties of 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine?

2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 375.56 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 142962747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).